N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide

C53H78N8O7 — CID 170050781

About N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide

N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide (PubChem CID 170050781) has the molecular formula C53H78N8O7 and a molecular weight of 939.26 g/mol. Its IUPAC name is N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide.

Molecular Properties

• Compound Name: N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide
• PubChem CID: 170050781
• Molecular Formula: C53H78N8O7
• Molecular Weight: 939.26 g/mol
• Exact Mass: 938.60
• IUPAC Name: N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide
• SMILES: CCn1c(C2=C(C(C)C)NCC=C2)c2c3cc(ccc31)N1CCO[C@@H](CC(NC(=O)C(COC3CCN(C(=O)C#CC(C)(C)NC)CC3)C(C)C)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C53H78N8O7/c1-11-60-45-17-16-36-28-40(45)41(48(60)39-14-12-22-55-47(39)35(4)5)30-52(6,7)33-68-51(65)43-15-13-23-61(57-43)50(64)44(29-38-31-59(36)26-27-66-38)56-49(63)42(34(2)3)32-67-37-19-24-58(25-20-37)46(62)18-21-53(8,9)54-10/h12,14,16-17,28,34-35,37-38,42-44,54-55,57H,11,13,15,19-20,22-27,29-33H2,1-10H3,(H,56,63)/t38-,42?,43-,44?/m0/s1
• InChIKey: ITUHMMWEAHNQOT-AUFDXILUSA-N
• XLogP: 5.17
• TPSA: 158.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.26
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide?

The IUPAC name of N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide (CID 170050781) is N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide.

What is the SMILES notation for N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide?

The canonical SMILES for N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide is CCn1c(C2=C(C(C)C)NCC=C2)c2c3cc(ccc31)N1CCO[C@@H](CC(NC(=O)C(COC3CCN(C(=O)C#CC(C)(C)NC)CC3)C(C)C)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide?

The InChIKey is ITUHMMWEAHNQOT-AUFDXILUSA-N. The full InChI is InChI=1S/C53H78N8O7/c1-11-60-45-17-16-36-28-40(45)41(48(60)39-14-12-22-55-47(39)35(4)5)30-52(6,7)33-68-51(65)43-15-13-23-61(57-43)50(64)44(29-38-31-59(36)26-27-66-38)56-49(63)42(34(2)3)32-67-37-19-24-58(25-20-37)46(62)18-21-53(8,9)54-10/h12,14,16-17,28,34-35,37-38,42-44,54-55,57H,11,13,15,19-20,22-27,29-33H2,1-10H3,(H,56,63)/t38-,42?,43-,44?/m0/s1.

What are the key properties of N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide?

N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide has a molecular weight of 939.26 g/mol, XLogP of 5.17, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-(6-propan-2-yl-1,2-dihydropyridin-5-yl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]-3-methyl-2-[[1-[4-methyl-4-(methylamino)pent-2-ynoyl]piperidin-4-yl]oxymethyl]butanamide is sourced from PubChem (CID 170050781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).